All results from a given calculation for CH₂CH₂OH (2-hydroxy ethyl radical)

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-154.348102
Energy at 298.15K
HF Energy	-154.348102
Nuclear repulsion energy	73.442605

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/SDD

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3643	3502	3.55
2	A'	3164	3041	14.38
3	A'	3022	2905	78.31
4	A'	1525	1466	0.58
5	A'	1483	1426	6.72
6	A'	1430	1375	2.71
7	A'	1226	1178	40.39
8	A'	1043	1002	40.53
9	A'	911	876	94.59
10	A'	685	658	40.73
11	A'	381	367	35.28
12	A"	3289	3161	24.71
13	A"	3074	2955	66.04
14	A"	1284	1234	0.04
15	A"	1159	1115	0.81
16	A"	831	799	0.99
17	A"	238	229	179.00
18	A"	107i	103i	3.49

Unscaled Zero Point Vibrational Energy (zpe) 14139.7 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 13592.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/SDD

A	B	C
1.21582	0.31729	0.27980

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.123	-0.418	0.000
C2	0.000	0.557	0.000
C3	1.282	-0.215	0.000
H4	-1.979	0.067	0.000
H5	-0.067	1.194	0.896
H6	-0.067	1.194	-0.896
H7	1.703	-0.582	-0.933
H8	1.703	-0.582	0.933

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4867	2.4138	0.9835	2.1247	2.1247	2.9805	2.9805
C2	1.4867		1.4962	2.0388	1.1012	1.1012	2.2508	2.2508
C3	2.4138	1.4962		3.2734	2.1460	2.1460	1.0875	1.0875
H4	0.9835	2.0388	3.2734		2.3936	2.3936	3.8532	3.8532
H5	2.1247	1.1012	2.1460	2.3936		1.7913	3.1030	2.5070
H6	2.1247	1.1012	2.1460	2.3936	1.7913		2.5070	3.1030
H7	2.9805	2.2508	1.0875	3.8532	3.1030	2.5070		1.8666
H8	2.9805	2.2508	1.0875	3.8532	2.5070	3.1030	1.8666

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	108.036		O1	C2	H5	109.471
O1	C2	H6	109.471		C2	O1	H4	109.563
C2	C3	H7	120.357		C2	C3	H8	120.357
C3	C2	H5	110.498		C3	C2	H6	110.498
H5	C2	H6	108.850		H7	C3	H8	118.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.487
2	C	-0.238
3	C	-0.389
4	H	0.341
5	H	0.179
6	H	0.179
7	H	0.208
8	H	0.208

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.124	1.967	0.000	1.971
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -16.187 -3.226 0.000 y -3.226 -20.418 0.000 z 0.000 0.000 -18.594

Traceless   x y z x 3.320 -3.226 0.000 y -3.226 -3.027 0.000 z 0.000 0.000 -0.292

Polar 3z2-r2 -0.585 x2-y2 4.231 xy -3.226 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	4.494	-0.397	0.000
y	-0.397	3.091	0.000
z	0.000	0.000	3.053

<r²> (average value of r²) Ų

<r2>	51.579
(<r2>)1/2	7.182

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-154.348887
Energy at 298.15K	-154.353469
HF Energy	-154.348887
Nuclear repulsion energy	73.829778

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/SDD

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3684	3542	4.31
2	A	3307	3179	14.16
3	A	3173	3050	11.30
4	A	3010	2893	75.50
5	A	2936	2822	75.82
6	A	1506	1448	6.77
7	A	1456	1399	7.46
8	A	1419	1364	0.27
9	A	1251	1202	45.22
10	A	1200	1153	3.90
11	A	1089	1047	9.63
12	A	1066	1025	69.30
13	A	954	917	15.10
14	A	850	817	18.20
15	A	507	487	93.39
16	A	413	397	22.80
17	A	264	254	153.47
18	A	107	103	22.94

Unscaled Zero Point Vibrational Energy (zpe) 14095.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 13549.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/SDD

A	B	C
1.28557	0.32549	0.27541

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.136	-0.372	-0.056
C2	0.006	0.534	0.035
C3	1.267	-0.267	-0.013
H4	-1.988	0.086	0.096
H5	-0.035	1.119	0.980
H6	0.003	1.276	-0.787
H7	2.218	0.212	-0.235
H8	1.244	-1.316	0.266

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4607	2.4060	0.9792	2.1232	2.1318	3.4094	2.5808
C2	1.4607		1.4944	2.0444	1.1120	1.1068	2.2515	2.2379
C3	2.4060	1.4944		3.2759	2.1448	2.1395	1.0875	1.0861
H4	0.9792	2.0444	3.2759		2.3790	2.4806	4.2208	3.5272
H5	2.1232	1.1120	2.1448	2.3790		1.7735	2.7156	2.8414
H6	2.1318	1.1068	2.1395	2.4806	1.7735		2.5192	3.0606
H7	3.4094	2.2515	1.0875	4.2208	2.7156	2.5192		1.8800
H8	2.5808	2.2379	1.0861	3.5272	2.8414	3.0606	1.8800

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C3	109.008		O1	C2	H5	110.498
O1	C2	H6	111.519		C2	O1	H4	112.335
C2	C3	H7	120.578		C2	C3	H8	119.436
C3	C2	H5	109.883		C3	C2	H6	109.774
H5	C2	H6	106.127		H7	C3	H8	119.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.497
2	C	-0.213
3	C	-0.423
4	H	0.344
5	H	0.184
6	H	0.187
7	H	0.193
8	H	0.224

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.187	2.176	0.543	2.251
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -15.561 -2.136 -0.874 y -2.136 -19.199 -0.604 z -0.874 -0.604 -20.333

Traceless   x y z x 4.205 -2.136 -0.874 y -2.136 -1.252 -0.604 z -0.874 -0.604 -2.953

Polar 3z2-r2 -5.906 x2-y2 3.638 xy -2.136 xz -0.874 yz -0.604

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	4.408	-0.232	-0.194
y	-0.232	3.491	-0.063
z	-0.194	-0.063	2.527

<r²> (average value of r²) Ų

<r2>	51.332
(<r2>)1/2	7.165